GENERAL INFO

Title: 000097291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.123166090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 -3.1481 -0.3878 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9945 -95.4621 -94.4659 -0.5131 0.8063 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -596.123168597 Eh
Zero-point correction 0.099457 Eh
Thermal correction to Energy 0.111617 Eh
Thermal correction to Enthalpy 0.112561 Eh
Thermal correction to Gibbs Free Energy 0.058874 Eh
Sum of electronic and zero-point Energies -596.023712 Eh
Sum of electronic and thermal Energies -596.011552 Eh
Sum of electronic and thermal Enthalpies -596.010608 Eh
Sum of electronic and thermal Free Energies -596.064295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1685 0.4014 0.0174 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3491 -82.2602 -94.5497 2.1746 0.0017 0.0436

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